Mrv1909 05011917472D          

 31 35  0  0  0  0            999 V2000
    5.0436   -6.6222    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -6.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -7.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767   -7.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -6.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -6.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -5.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -5.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -4.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -3.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -3.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -2.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353   -2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548   -2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105   -0.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992   -1.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240   -3.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -4.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324   -6.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -5.2973    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744   -2.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
  6 29  2  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02456

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(C=C3)C3=C(O3)C(=O)N4)CC2)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C23H23Cl2N3O3/c24-17-4-3-5-19(20(17)25)28-11-9-27(10-12-28)8-1-2-13-30-15-6-7-16-18(14-15)26-23(29)22-21(16)31-22/h3-7,14H,1-2,8-13H2,(H,26,29)

> <INCHI_KEY>
ATDQBUMWPPHCEX-UHFFFAOYSA-N

> <FORMULA>
C23H23Cl2N3O3

> <MOLECULAR_WEIGHT>
460.36

> <EXACT_MASS>
459.111647

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.94829768975154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2H,3H-oxireno[2,3-c]quinolin-2-one

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.082501245666665

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.235912370659511

> <JCHEM_PKA_STRONGEST_BASIC>
7.450561874902437

> <JCHEM_POLAR_SURFACE_AREA>
57.34

> <JCHEM_REFRACTIVITY>
125.77929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloguanil pamoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02456

> <NAME>
Dehydro-aripiprazole unnamed epoxide metabolite

$$$$